ergo
atom_labels.cc File Reference

Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label(). More...

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <string>
#include "atom_labels.h"

Macros

#define kMaxNoOfAtomTypes   200
 

Functions

static void setupLabelList (std::string labelList[])
 
int get_charge_int_from_atom_label (const char *atomLabel)
 
int get_atom_label_from_charge_int (int charge, char *atomLabelString, size_t bufferSize)
 

Detailed Description

Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label().

Author
: Elias Rudberg responsible

Macro Definition Documentation

◆ kMaxNoOfAtomTypes

#define kMaxNoOfAtomTypes   200

Function Documentation

◆ get_atom_label_from_charge_int()

int get_atom_label_from_charge_int ( int  charge,
char *  atomLabelString,
size_t  bufferSize 
)

◆ get_charge_int_from_atom_label()

int get_charge_int_from_atom_label ( const char *  atomLabel)

◆ setupLabelList()

static void setupLabelList ( std::string  labelList[])
static